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1-Methyl-L-histidine
SpectraBase Compound ID B44iCz9qaUL
InChI InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m1/s1
InChIKey BRMWTNUJHUMWMS-ZCFIWIBFSA-N
Mol Weight 169.18 g/mol
Molecular Formula C7H11N3O2
Exact Mass 169.085127 g/mol

1H Nuclear Magnetic Resonance (NMR) Spectrum

1H Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID Lsn1f0QDTvs
Name 1-Methyl-L-histidine
Acquisition Mode SIMULTANEOUS
CAS Registry Number 332-80-9
Comments 100 mM N(pai)-Methyl-L-histidine - Fluka 67520 Solvent D2O Buffer sodium phosphate Cytocide sodium azide Reference DSS; pH 7.4, temperature 298 K
Copyright Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved.
Data Source Madison Metabolomics Consortium
Formula C7 H11 N3 O2
IUPAC Name (2S)-2-amino-3-(1-methylimidazol-4-yl)propanoic acid; (2S)-2-amino-3-(1-methylimidazol-4-yl)propionic acid; (2S)-2-amino-3-(1-methyl-4-imidazolyl)propanoic acid
InChI InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m1/s1
InChIKey BRMWTNUJHUMWMS-ZCFIWIBFSA-N
PubChem Compound ID 92105
SMILES CN1C=C(N=C1)CC(C(=O)O)N; CN1C=C(N=C1)C[C@@H](C(=O)O)N
Source File Reference bmse000449